(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate

C17H16N2O6S — CID 2653827

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc(OC)c1OC
InChIInChI=1S/C17H16N2O6S/c1-22-12-6-10(7-13(23-2)15(12)24-3)16(21)25-9-11-8-14(20)19-4-5-26-17(19)18-11/h4-8H,9H2,1-3H3
InChIKeyTWHFBGHYRPDDDZ-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.14
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 2653827) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
PubChem CID2653827
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc(OC)c1OC
InChIInChI=1S/C17H16N2O6S/c1-22-12-6-10(7-13(23-2)15(12)24-3)16(21)25-9-11-8-14(20)19-4-5-26-17(19)18-11/h4-8H,9H2,1-3H3
InChIKeyTWHFBGHYRPDDDZ-UHFFFAOYSA-N
XLogP2.14
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate (CID 2653827) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc(OC)c1OC.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is TWHFBGHYRPDDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-22-12-6-10(7-13(23-2)15(12)24-3)16(21)25-9-11-8-14(20)19-4-5-26-17(19)18-11/h4-8H,9H2,1-3H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 376.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2653827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).